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Summary Geometry Related PDB entries

OZ1

Summary

Name:	4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
Formula:	C22 H24 F2 N4 O4
Formal charge:	0
Formula weight:	446.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-6-(6-oxidanylhexyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(CNC(=O)C2=C(N)c1cc(CCCCCCO)cnc1N(C2=O)O)c(F)cc3F
InChI	InChI	1.03	InChI=1S/C22H24F2N4O4/c23-15-7-6-14(17(24)10-15)12-27-21(30)18-19(25)16-9-13(5-3-1-2-4-8-29)11-26-20(16)28(32)22(18)31/h6-7,9-11,29,32H,1-5,8,12,25H2,(H,27,30)
InChIKey	InChI	1.03	YZHRHLDMVJVVOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCCO)cc13
SMILES	CACTVS	3.385	NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCCO)cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCCO)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCCO)N

222415

건을2024-07-10부터공개중

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